2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid

C15H18N2O2 — CID 166265909

IUPAC2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid
SMILESCCC(CNCc1ccc2ccncc2c1)C(=O)O
InChIInChI=1S/C15H18N2O2/c1-2-12(15(18)19)9-17-8-11-3-4-13-5-6-16-10-14(13)7-11/h3-7,10,12,17H,2,8-9H2,1H3,(H,18,19)
InChIKeyMTAPYNIGNYHXQI-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.44
Rot. Bonds6

About 2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid

2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid (PubChem CID 166265909) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid
PubChem CID166265909
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid
SMILESCCC(CNCc1ccc2ccncc2c1)C(=O)O
InChIInChI=1S/C15H18N2O2/c1-2-12(15(18)19)9-17-8-11-3-4-13-5-6-16-10-14(13)7-11/h3-7,10,12,17H,2,8-9H2,1H3,(H,18,19)
InChIKeyMTAPYNIGNYHXQI-UHFFFAOYSA-N
XLogP2.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid?
The IUPAC name of 2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid (CID 166265909) is 2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid is CCC(CNCc1ccc2ccncc2c1)C(=O)O.
What is the InChIKey of 2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid?
The InChIKey is MTAPYNIGNYHXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-12(15(18)19)9-17-8-11-3-4-13-5-6-16-10-14(13)7-11/h3-7,10,12,17H,2,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid?
2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid is sourced from PubChem (CID 166265909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).